2-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]quinoline

• ChemBase ID: 688420
• Molecular Formular: C14H10F3N3
• Molecular Mass: 277.2445096
• Monoisotopic Mass: 277.082682
• SMILES: c1(n(CC(F)(F)F)ccn1)c1nc2c(cc1)cccc2
• Canonical SMILES: FC(Cn1ccnc1c1ccc2c(n1)cccc2)(F)F
• InChI: InChI=1S/C14H10F3N3/c15-14(16,17)9-20-8-7-18-13(20)12-6-5-10-3-1-2-4-11(10)19-12/h1-8H,9H2
• InChIKey: ZPPMBRMNEIXDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]quinoline
• IUPAC Traditional name: 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]quinoline
• Synonyms: 2-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.600036
• LogD (pH = 7.4): 3.6018007
• Log P: 3.6018233
• Molar Refractivity: 78.0105 cm^3
• Polarizability: 26.745829 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -3.85
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3